The dynamics of H + HeH$^+ (v=0,j=0) \rightarrow$ H$_2^+$ + He: New insight on the possible complex-forming behaviour of the reaction

Abstract : The H + HeH$^+ \rightarrow$ He + H$_2^+$ reaction has been studied by means of a combination of theoretical approaches: a statistical quantum method (SQM), ring polymer molecular dynamics (RPMD) and the quasiclassical trajectory (QCT) method. Cross sections and rate constants have been calculated in an attempt to investigate the dynamics of the process. The comparison with previous calculations and experimental results reveals that despite statistical predictions seem to reproduce some of the overall observed features, the analysis at a more detailed state-to-state level shows noticeable deviations from a complex-forming dynamics. We find that the specific histograming procedure employed in the QCT calculation may be relevant and differences with respect to previous works have been observed.
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https://hal.archives-ouvertes.fr/hal-02172337
Contributor : Aigle Clementin <>
Submitted on : Wednesday, July 3, 2019 - 5:17:39 PM
Last modification on : Thursday, September 26, 2019 - 10:16:02 PM

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  • HAL Id : hal-02172337, version 1

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Tomas Gonzalez Lezana, Duncan Bossion, Yohann Scribano, Somnath Bhowmick, Yury Suleimanov. The dynamics of H + HeH$^+ (v=0,j=0) \rightarrow$ H$_2^+$ + He: New insight on the possible complex-forming behaviour of the reaction. 2019. ⟨hal-02172337⟩

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